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ENAMINE-ZINC03365898

 MMsINC code: MMs01398551
Type: Neutral
Formula: C22H23N5O5S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1
InChI:   InChI=1/C22H23N5O5S/c1-15-12-20(25-16(2)24-15)27-33(30,31)19-10-8-17(9-11-19)26-21(28)13-23-22(29)14-32-18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3,(H,23,29)(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.522 g/mol  logS: -4.7859  SlogP: 2.02794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347136  Sterimol/B1: 2.32488  Sterimol/B2: 3.88807  Sterimol/B3: 6.47445
  Sterimol/B4: 6.74707  Sterimol/L: 24.263 
 
 Surface and Volume Properties
  Accessible surface: 773.301  Positive charged surface: 448.62  Negative charged surface: 324.681  Volume: 418.125
  Hydrophobic surface: 552.611  Hydrophilic surface: 220.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.